Epernicus: Devis Di Tommaso, Ph.D.

Devis Di Tommaso, Ph.D.

Position:
Marie Curie Fellow

Chemistry

University College London (London, UK)
Advisor:
Nora de Leeuw
Degrees:

Ph.D., Chemistry, University of Trieste (Trieste, Italy)

M.Sc., Chemistry, University of Trieste (Trieste, Italy)
Past Advisors:

Richard Catlow (as Post Doctoral Fellow)

Piero Decleva (as Graduate Student - Ph.D.)
Research:
Effects of solution chemistry on processes of crystal growth and nucleation.

I apply and develop computational methods to study processes of pre-nucleation from solution. I am particularly interested on the effect of inorganic and organic species on the kinetics of crystal growth and nucleation from solution.

Communities:

Devis Di Tommaso's Genealogy

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Devis Di Tommaso's Publications (14)

Hydrogen transfer and hydration properties of H(n)PO4(3-n) (n=0-3) in water studied by first principles molecular dynamics simulations.
Tang E, Di Tommaso D, de Leeuw NH

The Journal of chemical physics. 2009 Jun 21;130(23):234502
Conformational Effects in Photoelectron Circular Dichroism of Alaninol.
Turchini S, Catone D, Contini G, Zema N, Irrera S, Stener M, Di Tommaso D, Decleva P, Prosperi T

Chemphyschem : a European journal of chemical physics and physical chemistry. 2009 May 28
Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions
Devis Di Tommaso, Nora H de Leeuw

Geochim. Cosmochim. Acta. 2009
The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study.
Di Tommaso D, de Leeuw NH

The journal of physical chemistry. B. 2008 Jun 12;112(23):6965-75
Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts.
Di Tommaso D, French SA, Zanotti-Gerosa A, Hancock F, Palin EJ, Catlow CR

Inorganic chemistry. 2008 Apr 7;47(7):2674-87
A multilateral mechanistic study into asymmetric transfer hydrogenation in water.
Wu X, Liu J, Di Tommaso D, Iggo JA, Catlow CR, Bacsa J, Xiao J

Chemistry (Weinheim an der Bergstrasse, Germany). 2008;14(25):7699-715
2-amino-1-propanol versus 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra.
Catone D, Turchini S, Contini G, Zema N, Irrera S, Prosperi T, Stener M, Di Tommaso D, Decleva P

The Journal of chemical physics. 2007 Oct 14;127(14):144312
New insights into the enantioselectivity in the hydrogenation of prochiral ketones.
French SA, Di Tommaso D, Zanotti-Gerosa A, Hancock F, Catlow CR

Chemical communications (Cambridge, England). 2007 Jun 21;(23):2381-3
The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes. A density functional theory study
Devis Di Tommaso, Samuel A French, Richard Catlow

J. Mol. Struct. (THEOCHEM). 2007;812:39
Conformational effects on circular dichroism in the photoelectron angular distribution.
Di Tommaso D, Stener M, Fronzoni G, Decleva P

Chemphyschem : a European journal of chemical physics and physical chemistry. 2006 Apr 10;7(4):924-34
Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers.
Stener M, Di Tommaso D, Fronzoni G, Decleva P, Powis I

The Journal of chemical physics. 2006 Jan 14;124(2):024326
Branching ratio deviations from statistical behavior in core photoionization.
Di Tommaso D, Decleva P

The Journal of chemical physics. 2005 Aug 8;123(6):64311
Angle-resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers.
Giardini A, Catone D, Stranges S, Satta M, Tacconi M, Piccirillo S, Turchini S, Zema N, Contini G, Prosperi T, Decleva P, Di Tommaso D, Fronzoni G, Stener M, Filippi A, Speranza M

Chemphyschem : a European journal of chemical physics and physical chemistry. 2005 Jun 13;6(6):1164-8
Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane
Mauro Stener, Giovanna Fronzoni, Devis Di Tommaso, Piero Decleva

J Chem Phys. 2004;120:3284

Devis Di Tommaso's Posters and Presentations (6)

MeHCO3+ and MeCO3 (Me = Ca and Mg) Species in Aqueous Solution: Insights from Quantum Mechanical Calculations (presentation)
Devis Di Tommaso and Nora H de Leeuw

Goldschmidt, International Conference in Geochemistry, Davos; 06/2009
Structure, Reactivity and Dynamics of Metal Carbonates in Aqueous Solution: Insights From Quantum Mechanical Calculations (presentation)
Devis Di Tommaso and Nora H de Leeuw

Advanced Functional Materials RSC spring Solid State Group meeting; 04/2009
Computational study on the onset of calcium carbonate nucleation (presentation)
Devis Di Tommaso and Nora H de Leeuw

Young Investigators Symposium on Scientific Impacts and Opportunities in High Performance Computing, ORNL; 10/2008
The onset of calcium carbonate nucleation: a computational study (presentation)
Devis Di Tommaso, Sam French, Antonio-Zanotti Gerosa, Fred Hancock and Richard Catlow

Goldschmidt, International Conference in Geochemistry, University British Columbia; 07/2008
A computational study of the factors controlling enantioselectivity in Ru(II) catalysts (presentation)
Devis Di Tommaso, Sam French, Antonio-Zanotti Gerosa, Fred Hancock and Richard Catlow

Material Chemistry 8, University College London; 07/2007
New insights into the enantioselectivity in the ruthenium catalysed asymmetric hydrogenation of ketones. A computational study (presentation)
Devis Di Tommaso, Sam French, Antonio-Zanotti Gerosa, Fred Hancock and Richard Catlow

International Symposium on Relations between Homogeneous and Heterogeneous Catalysis, UC Berkeley; 07/2007

One Figure

Snapshot from first principles molecular dynamics simulations of calcium ions and 1-hydroxyethylidene-1,1-diphosphonic acid in water.

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